N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

C32H25F4N5O3 — CID 57406248

IUPACN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIInChI=1S/C32H25F4N5O3/c1-41-18-24(37-19-41)17-28(39-30(42)21-5-9-22(10-6-21)32(34,35)36)31(43)40-29-4-2-3-27(38-29)20-7-13-25(14-8-20)44-26-15-11-23(33)12-16-26/h2-16,18-19,28H,17H2,1H3,(H,39,42)(H,38,40,43)/t28-/m1/s1
InChIKeyQPYOJXQMFPZLOB-MUUNZHRXSA-N
MW603.58 g/mol
LogP6.41
Rot. Bonds9

About N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 57406248) has the molecular formula C32H25F4N5O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID57406248
Molecular FormulaC32H25F4N5O3
Molecular Weight603.58 g/mol
Exact Mass603.19
IUPAC NameN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIInChI=1S/C32H25F4N5O3/c1-41-18-24(37-19-41)17-28(39-30(42)21-5-9-22(10-6-21)32(34,35)36)31(43)40-29-4-2-3-27(38-29)20-7-13-25(14-8-20)44-26-15-11-23(33)12-16-26/h2-16,18-19,28H,17H2,1H3,(H,39,42)(H,38,40,43)/t28-/m1/s1
InChIKeyQPYOJXQMFPZLOB-MUUNZHRXSA-N
XLogP6.41
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 57406248) is N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is Cn1cnc(C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.
What is the InChIKey of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is QPYOJXQMFPZLOB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H25F4N5O3/c1-41-18-24(37-19-41)17-28(39-30(42)21-5-9-22(10-6-21)32(34,35)36)31(43)40-29-4-2-3-27(38-29)20-7-13-25(14-8-20)44-26-15-11-23(33)12-16-26/h2-16,18-19,28H,17H2,1H3,(H,39,42)(H,38,40,43)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 603.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57406248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).